4,11,18-tritert-butyl-8,14-bis(4-cyclohexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C54H65BN2 — CID 176786388

About 4,11,18-tritert-butyl-8,14-bis(4-cyclohexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4,11,18-tritert-butyl-8,14-bis(4-cyclohexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 176786388) has the molecular formula C54H65BN2 and a molecular weight of 752.94 g/mol. Its IUPAC name is 4,11,18-tritert-butyl-8,14-bis(4-cyclohexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,11,18-tritert-butyl-8,14-bis(4-cyclohexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 176786388
• Molecular Formula: C54H65BN2
• Molecular Weight: 752.94 g/mol
• Exact Mass: 752.52
• IUPAC Name: 4,11,18-tritert-butyl-8,14-bis(4-cyclohexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3ccc(C4CCCCC4)cc3)c3cc(C(C)(C)C)cc(c31)N2c1ccc(C2CCCCC2)cc1
• InChI: InChI=1S/C54H65BN2/c1-52(2,3)40-24-30-47-45(32-40)55-46-33-41(53(4,5)6)25-31-48(46)57(44-28-22-39(23-29-44)37-18-14-11-15-19-37)50-35-42(54(7,8)9)34-49(51(50)55)56(47)43-26-20-38(21-27-43)36-16-12-10-13-17-36/h20-37H,10-19H2,1-9H3
• InChIKey: HNVJZBKWQJOPLH-UHFFFAOYSA-N
• XLogP: 13.76
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.94
LogP ≤ 5	13.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,11,18-tritert-butyl-8,14-bis(4-cyclohexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 4,11,18-tritert-butyl-8,14-bis(4-cyclohexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 176786388) is 4,11,18-tritert-butyl-8,14-bis(4-cyclohexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 4,11,18-tritert-butyl-8,14-bis(4-cyclohexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 4,11,18-tritert-butyl-8,14-bis(4-cyclohexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3ccc(C4CCCCC4)cc3)c3cc(C(C)(C)C)cc(c31)N2c1ccc(C2CCCCC2)cc1.

What is the InChIKey of 4,11,18-tritert-butyl-8,14-bis(4-cyclohexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is HNVJZBKWQJOPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H65BN2/c1-52(2,3)40-24-30-47-45(32-40)55-46-33-41(53(4,5)6)25-31-48(46)57(44-28-22-39(23-29-44)37-18-14-11-15-19-37)50-35-42(54(7,8)9)34-49(51(50)55)56(47)43-26-20-38(21-27-43)36-16-12-10-13-17-36/h20-37H,10-19H2,1-9H3.

What are the key properties of 4,11,18-tritert-butyl-8,14-bis(4-cyclohexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

4,11,18-tritert-butyl-8,14-bis(4-cyclohexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 752.94 g/mol, XLogP of 13.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11,18-tritert-butyl-8,14-bis(4-cyclohexylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 176786388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).